tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate

C23H41N5O4 — CID 58689226

IUPACtert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(CCC(=O)N3CCCC3)C2)C1
InChIInChI=1S/C23H41N5O4/c1-23(2,3)32-22(31)25(5)19-9-15-28(17-19)21(30)24(4)18-8-13-26(16-18)14-10-20(29)27-11-6-7-12-27/h18-19H,6-17H2,1-5H3/t18-,19+/m1/s1
InChIKeyXMFXPGSFEZHEFZ-MOPGFXCFSA-N
MW451.61 g/mol
LogP2.07
Rot. Bonds5

About tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 58689226) has the molecular formula C23H41N5O4 and a molecular weight of 451.61 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID58689226
Molecular FormulaC23H41N5O4
Molecular Weight451.61 g/mol
Exact Mass451.32
IUPAC Nametert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(CCC(=O)N3CCCC3)C2)C1
InChIInChI=1S/C23H41N5O4/c1-23(2,3)32-22(31)25(5)19-9-15-28(17-19)21(30)24(4)18-8-13-26(16-18)14-10-20(29)27-11-6-7-12-27/h18-19H,6-17H2,1-5H3/t18-,19+/m1/s1
InChIKeyXMFXPGSFEZHEFZ-MOPGFXCFSA-N
XLogP2.07
TPSA76.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
CID 58651109
tert-butyl N-methyl-N-[1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
CID 21034343
tert-butyl N-methyl-N-[1-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate
CID 58689004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 58689226) is tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(CCC(=O)N3CCCC3)C2)C1.
What is the InChIKey of tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XMFXPGSFEZHEFZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H41N5O4/c1-23(2,3)32-22(31)25(5)19-9-15-28(17-19)21(30)24(4)18-8-13-26(16-18)14-10-20(29)27-11-6-7-12-27/h18-19H,6-17H2,1-5H3/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 451.61 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58689226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).